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Electrostatics Interactions in Classical Simulations

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Book cover Biomolecular Simulations

Part of the book series: Methods in Molecular Biology ((MIMB,volume 924))

Abstract

Electrostatic interactions are crucial for both the accuracy and performance of atomistic biomolecular simulations. In this chapter we review well-established methods and current developments aiming at efficiency and accuracy. Specifically, we review the classical Ewald summations, particle-particle particle-method particle-method Ewald algorithms, multigrid, fast multipole, and local methods. We also highlight some recent developments targeting more accurate, yet classical, representation of the molecular charge distribution.

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Acknowledgements

This research was supported by NSF under grant FRG-0804549, and by WayneState University.

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Authors and Affiliations

  1. Department of Chemistry, Wayne State University, Detroit, MI, USA

    G. Andrés Cisneros

  2. Department of Physics, Center for High Performance Simulations (CHiPS), North Carolina State University, Raleigh, NC, USA

    Volodymyr Babin & Celeste Sagui

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  1. G. Andrés Cisneros
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  2. Volodymyr Babin
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  3. Celeste Sagui
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Correspondence to Celeste Sagui .

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  1. DSIMB, UMR-S 665, INSERM, rue Alexandre Cabanel 6, Paris, 75015, France

    Luca Monticelli

  2. , Department of Applied Physics, Aalto University, Otakaari, AALTO, FI-00076, Finland

    Emppu Salonen

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Cisneros, G.A., Babin, V., Sagui, C. (2013). Electrostatics Interactions in Classical Simulations. In: Monticelli, L., Salonen, E. (eds) Biomolecular Simulations. Methods in Molecular Biology, vol 924. Humana Press, Totowa, NJ. https://doi.org/10.1007/978-1-62703-017-5_10

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  • DOI: https://doi.org/10.1007/978-1-62703-017-5_10

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